Towards a unified framework for coarse-graining particle-based simulations.

Conference · Thu Jun 28 00:00:00 EDT 2012

OSTI ID:1044819

Junghans, Christoph ^[1]

---

1. Los Alamos National Laboratory

Different coarse-graining techniques for soft matter systems have been developed in recent years, however it is often very demanding to find the method most suitable for the problem studied. For this reason we began to develop the VOTCA toolkit to allow for easy comparison of different methods. We have incorporated 6 different techniques into the package and implemented a powerful and parallel analysis framework plus multiple simulation back-ends. We will discuss the specifics of the package by means of various studies, which have been performed with the toolkit and highlight problems we encountered along the way.

• Research Organization: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
• Sponsoring Organization: MPI-P
• DOE Contract Number: AC52-06NA25396
• OSTI ID: 1044819
• Report Number(s): LA-UR-12-21100; TRN: US1203397
• Resource Relation: Conference: Modeling Soft Matter: Linking Multiple Length and Time Scales ; 2012-06-04 - 2012-06-08 ; Santa Barbara, California, United States
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
SIMULATION
ATOMIC PHYSICS
LANL